2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole

C23H19FN4O2 — CID 58087692

IUPAC2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole
SMILESCOc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H19FN4O2/c1-29-20-10-14(9-15-12-26-23-16(15)5-4-8-25-23)17(24)11-21(20)30-13-22-27-18-6-2-3-7-19(18)28-22/h2-8,10-12H,9,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyAMDGJZSPGPTZOQ-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.76
Rot. Bonds6

About 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole

2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole (PubChem CID 58087692) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole
PubChem CID58087692
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole
SMILESCOc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H19FN4O2/c1-29-20-10-14(9-15-12-26-23-16(15)5-4-8-25-23)17(24)11-21(20)30-13-22-27-18-6-2-3-7-19(18)28-22/h2-8,10-12H,9,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyAMDGJZSPGPTZOQ-UHFFFAOYSA-N
XLogP4.76
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole (CID 58087692) is 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole is COc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole?
The InChIKey is AMDGJZSPGPTZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-29-20-10-14(9-15-12-26-23-16(15)5-4-8-25-23)17(24)11-21(20)30-13-22-27-18-6-2-3-7-19(18)28-22/h2-8,10-12H,9,13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole?
2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole has a molecular weight of 402.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole is sourced from PubChem (CID 58087692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).